N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C19H17N3O4 — CID 24674767

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17N3O4/c1-12(13-7-5-8-15(10-13)22(25)26)21(2)19(24)17-11-14-6-3-4-9-16(14)18(23)20-17/h3-12H,1-2H3,(H,20,23)
InChIKeyKAQNMQYVOAPARE-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.27
Rot. Bonds4

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 24674767) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID24674767
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17N3O4/c1-12(13-7-5-8-15(10-13)22(25)26)21(2)19(24)17-11-14-6-3-4-9-16(14)18(23)20-17/h3-12H,1-2H3,(H,20,23)
InChIKeyKAQNMQYVOAPARE-UHFFFAOYSA-N
XLogP3.27
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-1H-indole-2-carboxamide
CID 33115374
2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794261
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 37494055
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55408260
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 52530325
3-(dimethylsulfamoyl)-N,4,5-trimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408224
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 24674767) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is KAQNMQYVOAPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12(13-7-5-8-15(10-13)22(25)26)21(2)19(24)17-11-14-6-3-4-9-16(14)18(23)20-17/h3-12H,1-2H3,(H,20,23).
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 24674767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).